1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C21H28ClN5O — CID 24816692

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1
InChIInChI=1S/C21H28ClN5O/c1-17-7-9-27(23-17)16-21(28)26-8-3-6-20(15-26)25-12-10-24(11-13-25)19-5-2-4-18(22)14-19/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
InChIKeyNSHJCGKHYALLPX-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 24816692) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID24816692
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1
InChIInChI=1S/C21H28ClN5O/c1-17-7-9-27(23-17)16-21(28)26-8-3-6-20(15-26)25-12-10-24(11-13-25)19-5-2-4-18(22)14-19/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
InChIKeyNSHJCGKHYALLPX-UHFFFAOYSA-N
XLogP2.66
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 24816692) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is NSHJCGKHYALLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-17-7-9-27(23-17)16-21(28)26-8-3-6-20(15-26)25-12-10-24(11-13-25)19-5-2-4-18(22)14-19/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3.
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 401.94 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).